4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 664400
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(N2Cc3c([nH]cn3)CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CN(c1nc(N2CCc3c(C2)nc[nH]3)c2c(n1)CCCC2)C
• InChI: InChI=1S/C16H22N6/c1-21(2)16-19-12-6-4-3-5-11(12)15(20-16)22-8-7-13-14(9-22)18-10-17-13/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: UAWDZVJHKLTWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N,N-dimethyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 13.035459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.008816012
• LogD (pH = 7.4): 2.0307949
• Log P: 2.2839
• 摩尔折射率: 89.2401 cm^3
• 极化性: 32.10589 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.7
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2